hemi calcium salt of (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-[(4-hydroxymethylphenylamino)carbohyl]-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: hemi calcium salt of (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-[(4-hydroxymethylphenylamino)carbohyl]-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid
• 英文别名: (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-[(4-hydroxymethylphenylamino)carbonyl]-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid, hemi calcium salt；(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-[(4-hydroxymethylphenylamino)carbonyl]-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid; hemi calcium salt；(3R,5R)-7-[2-(4-fluorophenyl)-4-(4-hydroxymethyl-phenylamino)carbonyl-5-isopropyl-3-phenyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid, hemi calcium salt；(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-[(4-hydroxymethyl-phenylamino)carbonyl]-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid hemicalcium salt；calcium;(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(hydroxymethyl)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• 化学式: 2C₃₄H₃₆FN₂O₆*Ca
• 分子量: 1215.41
• InChiKey: KLRSUQSKIKJFFL-LTRMXRMOSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.09
• 重原子数：
  44.0
• 可旋转键数：
  13.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  134.85
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  2-chloro-1-(4-fluorophenyl)acetophenone 在 盐酸 、 dimethyl sulfide borane 、 水 、 potassium carbonate 、 sodium hydroxide 、 三甲基乙酸 作用下， 以 四氢呋喃 、 甲醇 、 正庚烷 、 水 、 丙酮 、 甲苯 、 乙腈 为溶剂， 反应 90.0h， 生成 hemi calcium salt of (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-[(4-hydroxymethylphenylamino)carbohyl]-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid
  参考文献：
  名称：

  (3R,5R)-7-(2-(4-플루오로페닐)-5-이소프로필-3-페닐-4-((4-히드록시메틸페닐아미노)카보닐)-피롤-1-일)-3,5-디히드록시 헵탄산 헤미칼슘염의 제조방법, 및 이에 사용되는 중간체의 제조방법

  摘要：

  This invention provides a method for preparing (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-((4-hydroxymethylphenylamino)carbonyl)-pyrrol-1-yl)-3,5-dihydroxy heptanoic acid hemicalcium salt. The preparation method of the present invention is performed by individually synthesizing the main structural components of (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-((4-hydroxymethylphenylamino)carbonyl)-pyrrol-1-yl)-3,5-dihydroxy heptanoic acid hemicalcium salt and then coupling them in a convergent synthesis approach. Accordingly, it is possible to easily control the flexibility of the material, shorten the manufacturing time, enhance the productivity of the compound, and increase the yield of the final compound.

  公开号：

  KR20210008263A

文献信息

• (3R,5R)-7-(2-(4-플루오로페닐)-5-이소프로필-3-페닐-4-((4-히드록시메틸페닐아미노)카보닐)-피롤-1-일)-3,5-디히드록시 헵탄산 헤미칼슘염의 제조방법, 이에 사용되는 중간체, 및 중간체의 제조방법
  申请人：DAE WON PHARMACEUTICAL CO., LTD 대원제약주식회사(119980007184) Corp. No ▼ 110111-0103955BRN ▼207-81-36336

  公开号：KR102001835B1

  公开（公告）日：2019-07-19

  본 발명은 (3R,5R)-7-(2-(4-플루오로페닐)-5-이소프로필-3-페닐-4-((4-히드록시 메틸 페닐 아미노)카보닐)-피롤-1-일)-3,5-디히드록시 헵탄산 헤미칼슘염의 제조방법, 이에 사용되는 중간체 및 이의 제조방법을 제공한다. 본 발명의 제조방법은, (3R,5R)-7-(2-(4-플루오로페닐)-5-이소프로필-3-페닐-4-((4-히드록시메틸페닐아미노)카보닐)-피롤-1-일)-3,5-디히드록시 헵탄산 헤미칼슘염의 주요 구조부들 각각을 개별적으로 합성한 후 커플링 하는 수렴합성 방식으로 수행된다. 이에 따라, 유연물질을 용이하게 제어하고 제조시간을 단축시킬 수 있어 화합물의 생산성을 향상시킬 수 있고, 최종 화합물의 수율 또한 높일 수 있다.

  This invention provides a method for preparing (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-((4-hydroxymethylphenylamino)carbonyl)-pyrrol-1-yl)-3,5-dihydroxy heptanoic acid hemicalcium salt, an intermediate used therein, and a method for preparing the same. The preparation method of the present invention is carried out by synthesizing each major structural moiety of (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-((4-hydroxymethylphenylamino)carbonyl)-pyrrol-1-yl)-3,5-dihydroxy heptanoic acid hemicalcium salt separately and then coupling them in a convergent synthesis approach. Accordingly, the flexibility of the material can be easily controlled, the manufacturing time can be shortened, thus improving the productivity of the compound, and the yield of the final compound can also be increased.
• PROCESS FOR PREPARATION OF (3R, 5R)-7-[2-(4-FLUOROPHENYL)-5-ISOPROPYL-3-PHENYL-4-[(4-HYDROXY METHYL PHENYL AMINO) CARBONYL]-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID HEMI CALCIUM SALT
  申请人：Sattigeri Jitendra Anant

  公开号：US20090118520A1

  公开（公告）日：2009-05-07

  The present invention relates to processes for the preparation of (3R, 5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-[(4-hydroxy methyl phenyl amino)carbonyl]-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid hemi calcium salt.

  本发明涉及制备（3R，5R）-7-[2-(4-氟苯基)-5-异丙基-3-苯基-4-[(4-羟甲基苯氨基)羰基]吡咯-1-基]-3，5-二羟基庚酸半钙盐的方法。
• Polymorphic Forms of an HMG-CoA Reductase Inhibitor and Uses Thereof
  申请人：Yadav Gyan Chand

  公开号：US20080153896A1

  公开（公告）日：2008-06-26

  The invention provides polymorphic forms of the HMG-CoA reductase inhibitor (3R, 5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-[(4-hydroxymethylphenylamino)carbonyl]-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid, hemi calcium salt. The invention also provides methods for preparing these polymorphic forms, pharmaceutical formulations containing these polymorphic forms and methods of using the polymorphic forms of this HMG-CoA reductase inhibitor.

  本发明提供了HMG-CoA还原酶抑制剂(3R,5R)-7-[2-(4-氟苯基)-5-异丙基-3-苯基-4-[(4-羟甲基苯氨基)羧酰基]-吡咯-1-基]-3,5-二羟基庚酸半钙盐的多晶形式。本发明还提供了制备这些多晶形式的方法、含有这些多晶形式的制药配方以及使用该HMG-CoA还原酶抑制剂的多晶形式的方法。
• WO2007/54896
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  公开号：——

  公开（公告）日：——
• WO2007/54790
  申请人：——

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